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ID: ALA3930374
Max Phase: Preclinical
Molecular Formula: C23H20F6N2O
Molecular Weight: 454.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC(F)(F)F)N1CCn2c(CCc3ccccc3)c(C(F)(F)F)c3cccc(c32)C1
Standard InChI: InChI=1S/C23H20F6N2O/c24-22(25,26)13-19(32)30-11-12-31-18(10-9-15-5-2-1-3-6-15)20(23(27,28)29)17-8-4-7-16(14-30)21(17)31/h1-8H,9-14H2
Standard InChI Key: SABLNMPMLMRLTO-UHFFFAOYSA-N
Associated Targets(Human)
Endothelial lipase 1021 Activities
Associated Targets(non-human)
Endothelial lipase 55 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 454.41 | Molecular Weight (Monoisotopic): 454.1480 | AlogP: 5.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 25.24 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.84 | CX Basic pKa: | CX LogP: 5.54 | CX LogD: 5.54 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: -0.81 |
References
| 1. (2015) Tricyclic indole derivatives useful endothelial lipase inhibitors, |
Source
Source(1):